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ENAMINE-ZINC02618654

 MMsINC code: MMs01253954
Type: Neutral
Formula: C22H24N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)c2cc(ccc2)C)C(C)C)cc1
InChI:   InChI=1/C22H24N4O4S2/c1-14(2)19(25-20(27)16-6-4-5-15(3)13-16)21(28)24-17-7-9-18(10-8-17)32(29,30)26-22-23-11-12-31-22/h4-14,19H,1-3H3,(H,23,26)(H,24,28)(H,25,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.59 g/mol  logS: -5.86532  SlogP: 3.64542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725799  Sterimol/B1: 2.68598  Sterimol/B2: 4.5905  Sterimol/B3: 5.61757
  Sterimol/B4: 7.9517  Sterimol/L: 18.8948 
 
 Surface and Volume Properties
  Accessible surface: 740.601  Positive charged surface: 415.764  Negative charged surface: 324.836  Volume: 418.5
  Hydrophobic surface: 535.348  Hydrophilic surface: 205.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.